5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione

C9H9BrN4S — CID 136700022

IUPAC5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2ncc[nH]2)nc(=S)c1Br
InChIInChI=1S/C9H9BrN4S/c1-2-5-6(10)9(15)14-8(13-5)7-11-3-4-12-7/h3-4H,2H2,1H3,(H,11,12)(H,13,14,15)
InChIKeyIXFOREHIUCSSMP-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.85
Rot. Bonds2

About 5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione

5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione (PubChem CID 136700022) has the molecular formula C9H9BrN4S and a molecular weight of 285.17 g/mol. Its IUPAC name is 5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
PubChem CID136700022
Molecular FormulaC9H9BrN4S
Molecular Weight285.17 g/mol
Exact Mass283.97
IUPAC Name5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2ncc[nH]2)nc(=S)c1Br
InChIInChI=1S/C9H9BrN4S/c1-2-5-6(10)9(15)14-8(13-5)7-11-3-4-12-7/h3-4H,2H2,1H3,(H,11,12)(H,13,14,15)
InChIKeyIXFOREHIUCSSMP-UHFFFAOYSA-N
XLogP2.85
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2-(1H-imidazol-2-yl)-1H-imidazol-4-ol
CID 137270953
5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
CID 106479842
5-bromo-6-ethyl-2-(1,3-thiazol-4-yl)-1H-pyrimidine-4-thione
CID 106479985
6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
CID 136696563
5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione
CID 106479732
5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106479966
5-bromo-6-ethyl-2-(1,3-thiazol-5-yl)-1H-pyrimidine-4-thione
CID 106479987
5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione
CID 106479479
5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106479882
5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479310
5-bromo-2-(3-ethyl-4-pyridinyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480564
5-bromo-2-(ethoxymethyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106479898

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione (CID 136700022) is 5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione is CCc1[nH]c(-c2ncc[nH]2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is IXFOREHIUCSSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4S/c1-2-5-6(10)9(15)14-8(13-5)7-11-3-4-12-7/h3-4H,2H2,1H3,(H,11,12)(H,13,14,15).
What are the key properties of 5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 285.17 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 136700022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).